MMsINC Database Search


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MMsINC code: MMs01136897

Type: Neutral
Formula: C₂₃H₂₃FN₄O₃

SMILES:

Fc1ccc(-n2nc(cc2C(=O)N2CCN(CC2)C(OCC)=O)-c2ccccc2)cc1

InChI:

InChI=1/C23H23FN4O3/c1-2-31-23(30)27-14-12-26(13-15-27)22(29)21-16-20(17-6-4-3-5-7-17)25-28(21)19-10-8-18(24)9-11-19/h3-11,16H,2,12-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.0314 kcal/mol

Physical Properties
Molecular Weight: 422.46 g/mol	logS: -5.04146	SlogP: 3.5927	Reactive groups: 0

Topological Properties
Globularity: 0.0752923	Sterimol/B1: 2.50552	Sterimol/B2: 5.36276	Sterimol/B3: 5.531
Sterimol/B4: 9.88386	Sterimol/L: 16.4602

Surface and Volume Properties
Accessible surface: 711.001	Positive charged surface: 436.568	Negative charged surface: 274.433	Volume: 394.125
Hydrophobic surface: 611.037	Hydrophilic surface: 99.964

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.